3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine

C19H23N3S2 — CID 23797224

About 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine

3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23797224) has the molecular formula C19H23N3S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23797224
• Molecular Formula: C19H23N3S2
• Molecular Weight: 357.55 g/mol
• Exact Mass: 357.13
• IUPAC Name: 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine
• SMILES: CC/N=c1\scc(-c2cccs2)n1N=CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C19H23N3S2/c1-4-20-18-22(16(12-24-18)17-6-5-9-23-17)21-11-13-7-8-14-10-15(13)19(14,2)3/h5-7,9,11-12,14-15H,4,8,10H2,1-3H3/b20-18-,21-11?
• InChIKey: AUNPGDSEHZUXRB-DUIPXHHWSA-N
• XLogP: 5.03
• TPSA: 29.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine?

The IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23797224) is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine is CC/N=c1\scc(-c2cccs2)n1N=CC1=CCC2CC1C2(C)C.

What is the InChIKey of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine?

The InChIKey is AUNPGDSEHZUXRB-DUIPXHHWSA-N. The full InChI is InChI=1S/C19H23N3S2/c1-4-20-18-22(16(12-24-18)17-6-5-9-23-17)21-11-13-7-8-14-10-15(13)19(14,2)3/h5-7,9,11-12,14-15H,4,8,10H2,1-3H3/b20-18-,21-11?.

What are the key properties of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine?

3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 357.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23797224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).